Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

Table 4 Comparison of prediction performance of ddE approach between MW > 500 and ≤ 500

MW	Ames	ddE (cutoff -5 kcal/mol)		Sum
		+	-
> 500	+	4	4	8	50.0% sensitivity
	-	36	24	60	40.0% specificity
		10.0%^a	85.7%^b		41.2% accuracy
≤ 500	+	305	104	409	74.6% sensitivity
	-	151	394	545	72.3% specificity
		66.9%^a	79.1%^b		73.3% accuracy

ISSN: 1880-7062